20 records found
1
Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model
Nanoporous materials can tune the critical point of a pure substance
Bridging scales with thermodynamics: from nano to macro
Thermal conductivity in zeolites studied by non-equilibrium molecular dynamics simulations
Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method
A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method
How to apply the Kirkwood¿Buff theory to individual species in salt solutions
Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures
Kirkwood-Buff integrals for finite volumes
Adsorption of argon on MFI nanosheets : experiments and simulations
Non-equilibrium thermodynamics for the description of transport of heat and mass across a zeolite membrane
Assessing the coupled heat and mass transport of hydrogen through a palladium membrane
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External surface adsorption on silicalite-1 zeolite studied by molecular simulation
Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics
Thermodynamics of a small system in a µT reservoir
Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations
Calculating thermodynamic properties from fluctuations at small scales
